1-(4-{3-oxa-9-azaspiro[5.5]undecan-9-yl}piperidin-1-yl)butan-1-one

• ChemBase编号: 501767
• 分子式: C18H32N2O2
• 平均质量: 308.45888
• 单一同位素质量: 308.24637827
• SMILES: N1(C(=O)CCC)CCC(N2CCC3(CC2)CCOCC3)CC1
• Canonical SMILES: CCCC(=O)N1CCC(CC1)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C18H32N2O2/c1-2-3-17(21)20-10-4-16(5-11-20)19-12-6-18(7-13-19)8-14-22-15-9-18/h16H,2-15H2,1H3
• InChIKey: FSAWREGIMDMHLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-oxa-9-azaspiro[5.5]undecan-9-yl}piperidin-1-yl)butan-1-one
• IUPAC传统名: 1-(4-{3-oxa-9-azaspiro[5.5]undecan-9-yl}piperidin-1-yl)butan-1-one
• 别名: 9-(1-butyrylpiperidin-4-yl)-3-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2240362
• LogD (pH = 7.4): -1.1050987
• Log P: 1.2038904
• 摩尔折射率: 89.6533 cm^3
• 极化性: 35.121487 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.13
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3